N2-Isobutyrylguanine - CAS 21047-89-2

Name: N2-Isobutyrylguanine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB016563
Product Name:	N2-Isobutyrylguanine
CAS:	21047-89-2
Synonyms:	N-(6,7-Dihydro-6-oxo-1H-purin-2-yl)-2-methylpropanamide; N-(6-Oxo-6,7-dihydro-1H-purin-2-yl)isobutyramide; N-(6-Hydroxypurin-2-yl)-2-methyl-propionamide; NSC 637538; N-IB-GUA; N-isobutyrylguanine; 2-methyl-N-(6-oxohydropurin-2-yl)propanamide

Technical Data

IUPAC Name:	2-methyl-N-(6-oxo-1,7-dihydropurin-2-yl)propanamide
Description:	N2-Isobutyrylguanine (CAS# 21047-89-2) is applied in the enzymic transglycosylation of purine nucleobases in synthesis of purine nucleosides.
Molecular Weight:	221.22
Molecular Formula:	C9H11N5O2
Canonical SMILES:	CC(C)C(=O)NC1=NC2=C(C(=O)N1)NC=N2
InChI:	InChI=1S/C9H11N5O2/c1-4(2)7(15)13-9-12-6-5(8(16)14-9)10-3-11-6/h3-4H,1-2H3,(H3,10,11,12,13,14,15,16)
InChI Key:	CFIBTBBTJWHPQV-UHFFFAOYSA-N
Melting Point:	>300°C
Purity:	≥97% by HPLC
Density:	1.61±0.1 g/cm3 (Predicted)
Appearance:	White to Pale Yellow Crystalline Powder
Storage:	Store at RT
LogP:	0.31370

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PMID	Publication Date	Title	Journal
20823920	20100701	[Polymethylene derivatives of nucleic bases bearing omega-functional groups. VIII. omega-oxo-omega-phenylalkyl pyrimidines and purines]	Bioorganicheskaia khimiia
19377526	20090101	[Polymethylene derivatives of nucleic bases with omega-functional groups: VII. Cytotoxicity in the series of N-(2-oxocyclohexyl)-omega-oxoalkyl substituted purines and pyrimidines]	Bioorganicheskaia khimiia

Complexity:	352
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.09127461
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	221.09127461
Rotatable Bond Count:	2
Topological Polar Surface Area:	99.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2